title: Interactions between fengycin and model bilayers quantified by coarse-grained molecular dynamics.
abstract: Bacteria, particularly of the genus Bacillus, produce a wide variety of antifungal compounds. They act by affecting the lipid bilayers of fungal membranes, causing curvature-induced strain and eventual permeabilization. One class of these, known as fengycins, has been commercialized for treating agricultural infections and shows some promise as a possible antifungal pharmaceutical. Understanding the mechanism by which fengycins damage lipid bilayers could prove useful to the future development of related antifungal treatments. In this work, we present multi-microsecond-long simulations of fengycin interacting with different lipid bilayer systems. We see fengycin aggregation and uncover a clear aggregation pattern that is partially influenced by bilayer composition. We also quantify some local bilayer perturbations caused by fengycin binding, including curvature of the lipid bilayer and local electrostatic-driven reorganization.
authors.affiliation: Department of Biochemistry and Biophysics, University of Rochester, Rochester, New York.
authors.forename: Joshua N
authors.initials: JN
authors.lastname: Horn
authors.forename: Aaron
authors.initials: A
authors.lastname: Cravens
authors.forename: Alan
authors.initials: A
authors.lastname: Grossfield
mesh_terms: D002463:Cell Membrane Permeability; D008051:Lipid Bilayers / Q000737:chemistry / Q000378:metabolism*; D055666:Lipopeptides / Q000737:chemistry / Q000494:pharmacology*; D056004:Molecular Dynamics Simulation
chemical_list: D008051:Lipid Bilayers; D055666:Lipopeptides; C049972:fengycin